General Information of the Compound
Compound ID
CP0462227
Compound Name
1-[2-(2,5-dimethylpyrrolidin-1-yl)-2-oxoethyl]-3-isoquinolin-6-ylurea
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Structure
Formula
C18H22N4O2
Molecular Weight
326.4
Canonical SMILES
CC1CCC(C)N1C(=O)CNC(=O)Nc1ccc2cnccc2c1
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InChI
InChI=1S/C18H22N4O2/c1-12-3-4-13(2)22(12)17(23)11-20-18(24)21-16-6-5-15-10-19-8-7-14(15)9-16/h5-10,12-13H,3-4,11H2,1-2H3,(H2,20,21,24)
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InChIKey
BGPQOVRSQPXNFD-UHFFFAOYSA-N
Physicochemical Property
logP
2.7557
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
74.33
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
24

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 137638943
ChEMBL ID
CHEMBL4071410
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02189, Protein arginine N-methyltransferase 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 134 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 22 nM